(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid

C29H49NO4 — CID 6709905

IUPAC(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C29H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)30-27(29(33)34)24-25-20-22-26(31)23-21-25/h20-23,27,31H,2-19,24H2,1H3,(H,30,32)(H,33,34)/t27-/m1/s1
InChIKeyBMFDOMNCFYFNSK-HHHXNRCGSA-N
MW475.71 g/mol
LogP7.55
Rot. Bonds22

About (2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid

(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid (PubChem CID 6709905) has the molecular formula C29H49NO4 and a molecular weight of 475.71 g/mol. Its IUPAC name is (2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
PubChem CID6709905
Molecular FormulaC29H49NO4
Molecular Weight475.71 g/mol
Exact Mass475.37
IUPAC Name(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C29H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)30-27(29(33)34)24-25-20-22-26(31)23-21-25/h20-23,27,31H,2-19,24H2,1H3,(H,30,32)(H,33,34)/t27-/m1/s1
InChIKeyBMFDOMNCFYFNSK-HHHXNRCGSA-N
XLogP7.55
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.71
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid
CID 6709846
(2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid
CID 6709944
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
CID 160842704
CID 160842704
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61156802
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(undecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 46879273
(2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid
CID 104904437

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid?
The IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid (CID 6709905) is (2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid?
The canonical SMILES for (2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid is CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid?
The InChIKey is BMFDOMNCFYFNSK-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)30-27(29(33)34)24-25-20-22-26(31)23-21-25/h20-23,27,31H,2-19,24H2,1H3,(H,30,32)(H,33,34)/t27-/m1/s1.
What are the key properties of (2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid?
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid has a molecular weight of 475.71 g/mol, XLogP of 7.55, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid is sourced from PubChem (CID 6709905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).